Related papers: Estimates of Effective Hubbard Model Parameters fo…
Transport studies of a bent quantum Hall junction at integer filling factors show strongly insulating states at higher fields. In this paper we analyze the strongly insulating behavior as a function of temperature T and dc bias V, in order…
The dynamical density-matrix renormalization group technique is used to calculate spin and charge excitation spectra in the one-dimensional (1D) Hubbard model at quarter filling with nearest-neighbor $t$ and next-nearest-neighbor $t'$…
We describe a simple scheme to construct a low-energy effective Hamiltonian H_eff for highly correlated systems containing non-metals like O, P or As (O in what follows) and a transition-metal (M) as the active part in the electronic…
We formulate the Hubbard model for the simple cubic lattice in the representation of interacting dimers applying the exact solution of the dimer problem. By eliminating from the considerations unoccupied dimer energy levels in the large U…
We reanalyze the condition for metallic ferromagnetism in the framework of the tight-binding approximation and investigate the consequences of the inter-site Coulomb interactions using the Hartree-Fock approximation. We first consider a…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…
We show that the general Heisenberg Hamiltonian with non-uniform couplings can be characterised by mapping the entanglement it generates as a function of time. Identification of the Hamiltonian in this way is possible as the coefficients of…
Simulating electronic behavior in materials and devices with realistic large system sizes remains a formidable task within the $ab$ $initio$ framework due to its computational intensity. Here we show DeePTB, an efficient deep learning-based…
We present a new methodology to calculate the strong light-matter coupling between photonic modes in microcavities and large molecular aggregates that consist of hundreds of molecular fragments. To this end, we combine our fragment…
We study decoherence in an interacting qubit system described by infinite range Heisenberg model (IRHM) in a situation where the system is coupled to a bath of local optical phonons. Using perturbation theory in polaron frame of reference,…
We employ density-functional theory to calculate realistic parameters for an extended Hubbard model of the molecular metal TTF-TCNQ. Considering both intra- and intermolecular screening in the crystal, we find significant longer-range…
We propose a new mechanism which can lead to ferromagnetism in Hubbard models containing triangles with different on-site energies. It is based on an effective Hamiltonian that we derive in the strong coupling limit. Considering a…
We investigate the binding of holes and the emergence of competing spin-charge order in the simple and extended Hubbard model using exact diagonalization on the 3x4 cylindrical lattice. For the simple Hubbard model (V=0), we find weakly…
We have recently developed a canonical transformation of the Hubbard and related models, valid for systems of arbitrary size and for the full plane; this is particularly suited to study hole pairing. In this work we show that exact…
The perfect-nesting instability towards antiferromagnetism of the Hubbard model is suppressed by next-nearest neighbor hopping t'. The exact asymptotic behavior of the critical coupling U_c(t') at small t' is calculated in dimensions d=2,3…
In the present work ferromagnetic ordering in the Hubbard model generalized by taking into account the inter-atomic exchange interaction and correlated hopping in partially filled narrow band is considered. Expressions for the magnetization…
The t-J model effective hopping integral is determined from the three-band Hubbard model for the charge carriers in CuO$_{2}$ plane. For this purpose the values of the superexchange constant $J$ and the charge-transfer gap $E_{gap}$ are…
Ab initio low-energy effective Hamiltonians of two typical high-temperature copper-oxide superconductors, whose mother compounds are La$_2$CuO$_4$ and HgBa$_2$CuO$_4$, are derived by utilizing the multi-scale ab initio scheme for correlated…
We propose a systematic procedure for constructing effective models of strongly correlated materials. The parameters, in particular the on-site screened Coulomb interaction U, are calculated from first principles, using the GW…
The electronic structure of the CuO monolayer is investigated taking into account the intra- and interatomic Coulomb interactions on copper and oxygen atoms. Local Coulomb interactions and covalence effects are treated exactly when…